Effect of Fe Doping and Point Defects (V{sub O} and V{sub Sn}) on the Magnetic Properties of SnO{sub 2}

Journal Article · Sun Sep 15 04:00:00 EDT 2019 · Journal of Superconductivity and Novel Magnetism

DOI:https://doi.org/10.1007/S10948-019-5053-0· OSTI ID:22922883

Gao, Y.; Liu, Q. L. ^[1]

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1. Inner Mongolia University of Technology, College of Science (China)

We investigated the effects of Fe doping and point defects (oxygen and tin vacancies, V{sub O} and V{sub Sn}, respectively) on the ferromagnetism of SnO{sub 2} through first-principles calculations by using generalized gradient approximation + U under density functional theory. Calculation results show that Fe-doped SnO{sub 2} with V{sub O} or V{sub Sn} exhibit long-range ordered ferromagnetism and Curie temperature above room temperature. The system has different magnetic properties with different doping modes, which are beneficial to the magnetic adjustment of dilute magnetic semiconductor (DMS). The double-exchange effects among the electrons of O–2p and Fe–3d states are the origin of ferromagnetism in Sn{sub 15}FeO{sub 31}. Similarly, ferromagnetism in Sn{sub 14}FeO{sub 32} is derived from the double-exchange effects among the electrons of O–2p and Fe–3d states. These effects are produced by hole carriers after complexes form by Fe doping and V{sub O} or V{sub Sn}. Simultaneously, Sn{sub 14}FeO{sub 32} shows a half-metallic behavior, thus resulting in 100% conduction hole polarizability, which is highly beneficial to DMSs as a hole-injection source. Moreover, results also show that the decreased distance between Fe and vacancies (V{sub O} or V{sub Sn}) lowers formation energy and thus increases the system stability.

• OSTI ID: 22922883
• Journal Information: Journal of Superconductivity and Novel Magnetism, Journal Name: Journal of Superconductivity and Novel Magnetism Journal Issue: 9 Vol. 32; ISSN 1557-1939
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
CURIE POINT
DENSITY FUNCTIONAL METHOD
DOPED MATERIALS
FERROMAGNETISM
FORMATION HEAT
IRON ADDITIONS
MAGNETIC PROPERTIES
MAGNETIC SEMICONDUCTORS
POLARIZABILITY
TIN OXIDES
VACANCIES